Department of Environmental Chemistry, IDAEA-CSIC, Jordi Girona, 18-26, 08034, Barcelona, Spain.
Institute of Biosciences, São Paulo State University, São Vicente, Brazil.
Anal Bioanal Chem. 2023 Oct;415(25):6213-6225. doi: 10.1007/s00216-023-04893-3. Epub 2023 Aug 17.
Data-independent acquisition (DIA) mode in liquid chromatography (LC) high-resolution mass spectrometry (HRMS) has emerged as a powerful strategy in untargeted metabolomics for detecting a broad range of metabolites. However, the use of this approach also represents a challenge in the analysis of the large datasets generated. The regions of interest (ROI) multivariate curve resolution (MCR) approach can help in the identification and characterization of unknown metabolites in their mixtures by linking their MS1 and MS2 DIA spectral signals. In this study, it is proposed for the first time the analysis of MS1 and MS2 DIA signals in positive and negative electrospray ionization modes simultaneously to increase the coverage of possible metabolites present in biological systems. In this work, this approach has been tested for the detection and identification of the amino acids present in a standard mixture solution and in fish embryo samples. The ROIMCR analysis allowed for the identification of all amino acids present in the analyzed mixtures in both positive and negative modes. The methodology allowed for the direct linking and correspondence between the MS signals in their different acquisition modes. Overall, this approach confirmed the advantages and possibilities of performing the proposed ROIMCR simultaneous analysis of mass spectrometry signals in their differing acquisition modes in untargeted metabolomics studies.
数据非依赖性采集（DIA）模式在液相色谱（LC）高分辨率质谱（HRMS）中已成为靶向代谢组学中检测广泛代谢物的强大策略。然而，这种方法的使用也代表了在分析生成的大型数据集方面的挑战。感兴趣区域（ROI）多变量曲线分辨（MCR）方法可以通过链接其 MS1 和 MS2 DIA 光谱信号来帮助识别和表征混合物中的未知代谢物。在这项研究中，首次提出同时分析正离子和负离子电喷雾电离模式下的 MS1 和 MS2 DIA 信号，以增加生物系统中存在的可能代谢物的覆盖范围。在这项工作中，该方法已用于检测和鉴定标准混合物溶液和鱼胚胎样品中的氨基酸。ROI-MCR 分析能够在正离子和负离子模式下识别混合物中存在的所有氨基酸。该方法允许在不同采集模式下对 MS 信号进行直接链接和对应。总的来说，该方法证实了在靶向代谢组学研究中对不同采集模式下的质谱信号进行同时进行所提出的 ROI-MCR 分析的优势和可能性。
